ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate

C16H18ClNO5 — CID 110458230

IUPACethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(Cc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C16H18ClNO5/c1-3-23-15(20)9-18-14(19)8-11(16(18)21)6-10-4-5-13(22-2)12(17)7-10/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyXINIIBCNEBWIEY-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.83
Rot. Bonds6

About ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate

ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 110458230) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate
PubChem CID110458230
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Nameethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(Cc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C16H18ClNO5/c1-3-23-15(20)9-18-14(19)8-11(16(18)21)6-10-4-5-13(22-2)12(17)7-10/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyXINIIBCNEBWIEY-UHFFFAOYSA-N
XLogP1.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate (CID 110458230) is ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate is CCOC(=O)CN1C(=O)CC(Cc2ccc(OC)c(Cl)c2)C1=O.
What is the InChIKey of ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is XINIIBCNEBWIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-3-23-15(20)9-18-14(19)8-11(16(18)21)6-10-4-5-13(22-2)12(17)7-10/h4-5,7,11H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate?
ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 339.78 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 110458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).